GENERAL INFO

Title: 000283009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1063.25051122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4902 5.1425 1.4642 5.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9798 -115.7509 -129.4684 -16.7583 10.4640 -0.7884

JOB |

Energies

Energy Value Units
SCF Done: -1063.25046598 Eh
Zero-point correction 0.257999 Eh
Thermal correction to Energy 0.279720 Eh
Thermal correction to Enthalpy 0.280664 Eh
Thermal correction to Gibbs Free Energy 0.203949 Eh
Sum of electronic and zero-point Energies -1062.992467 Eh
Sum of electronic and thermal Energies -1062.970746 Eh
Sum of electronic and thermal Enthalpies -1062.969802 Eh
Sum of electronic and thermal Free Energies -1063.046517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3697 5.2949 -0.8097 5.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5672 -114.8091 -129.8584 15.9702 11.4954 1.8364

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